NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
282873 | 2kou | 16534 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kou save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 15 _Stereo_assign_list.Swap_count 2 _Stereo_assign_list.Swap_percentage 13.3 _Stereo_assign_list.Deassign_count 3 _Stereo_assign_list.Deassign_percentage 20.0 _Stereo_assign_list.Model_count 10 _Stereo_assign_list.Total_e_low_states 6.573 _Stereo_assign_list.Total_e_high_states 23.673 _Stereo_assign_list.Crit_abs_e_diff 0.100 _Stereo_assign_list.Crit_rel_e_diff 0.000 _Stereo_assign_list.Crit_mdls_favor_pct 75.0 _Stereo_assign_list.Crit_sing_mdl_viol 1.000 _Stereo_assign_list.Crit_multi_mdl_viol 0.500 _Stereo_assign_list.Crit_multi_mdl_pct 50.0 _Stereo_assign_list.Details ; Description of the tags in this list: * 1 * NMR-STAR 3 administrative tag * 2 * NMR-STAR 3 administrative tag * 3 * NMR-STAR 3 administrative tag * 4 * Number of triplets (atom-group pair and pseudo) * 5 * Number of triplets that were swapped * 6 * Percentage of triplets that were swapped * 7 * Number of deassigned triplets * 8 * Percentage of deassigned triplets * 9 * Number of models in ensemble * 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2) * 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2) * 12 * Item 9-8 * 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2) * 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2) * 15 * Criterium for swapping assignment on the percentage of models favoring a swap * 16 * Criterium for deassignment on a single model violation (Ang.) * 17 * Criterium for deassignment on a multiple model violation (Ang.) * 18 * Criterium for deassignment on a percentage of models * 19 * this tag Description of the tags in the table below: * 1 * Chain identifier (can be absent if none defined) * 2 * Residue number * 3 * Residue name * 4 * Name of pseudoatom representing the triplet * 5 * Ordinal number of assignment (1 is assigned first) * 6 * 'yes' if assignment state is swapped with respect to restraint file * 7 * Percentage of models in which the assignment with the lowest overall energy is favoured * 8 * Percentage of difference between lowest and highest overall energy with respect to the highest overall energy * 9 * Difference between lowest and highest overall energy * 10 * Energy of the highest overall energy state (Ang.**2) * 11 * Energy of the lowest overall energy state (Ang.**2) * 12 * Number of restraints involved with the triplet. The highest ranking triplet on this number, is assigned first * 13 * Number of restraints involved with the triplet that are ambiguous besides the ambiguity from this triplet * 14 * 'yes' if restraints included in this triplet are deassigned * 15 * Maximum unaveraged violation before deassignment (Ang.) * 16 * Number of violated restraints above threshold for a single model before deassignment (given by Single_mdl_crit_count) * 17 * Number of violated restraints above threshold for a multiple models before deassignment (given by Multi_mdl_crit_count) * 18 * NMR-STAR 3.0 administrative tag * 19 * NMR-STAR 3.0 administrative tag ; loop_ _Stereo_assign.Entity_assembly_ID _Stereo_assign.Comp_index_ID _Stereo_assign.Comp_ID _Stereo_assign.Pseudo_Atom_ID _Stereo_assign.Num _Stereo_assign.Swapped _Stereo_assign.Models_favoring_pct _Stereo_assign.Energy_difference_pct _Stereo_assign.Energy_difference _Stereo_assign.Energy_high_state _Stereo_assign.Energy_low_state _Stereo_assign.Constraint_count _Stereo_assign.Constraint_ambi_count _Stereo_assign.Deassigned _Stereo_assign.Violation_max _Stereo_assign.Single_mdl_crit_count _Stereo_assign.Multi_mdl_crit_count 1 17 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 34 VAL QG 6 yes 90.0 91.8 1.771 1.930 0.159 8 0 no 0.889 0 2 1 38 GLY QA 12 no 100.0 0.0 0.000 0.018 0.018 4 0 no 0.147 0 0 1 39 GLY QA 4 yes 100.0 99.6 1.366 1.372 0.006 12 0 no 0.123 0 0 1 59 LEU QD 11 no 50.0 44.2 1.149 2.598 1.449 4 0 yes 1.680 10 10 1 60 LEU QD 2 no 90.0 94.1 0.375 0.399 0.024 16 0 no 0.250 0 0 1 72 LEU QD 8 no 100.0 100.0 8.914 8.915 0.000 6 0 no 0.038 0 0 1 75 VAL QG 1 no 30.0 25.8 0.056 0.216 0.160 19 0 no 0.648 0 4 1 78 LEU QD 9 no 40.0 11.4 0.413 3.629 3.216 5 0 yes 2.227 12 18 1 81 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.038 0 0 1 82 GLY QA 5 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.065 0 0 1 83 VAL QG 7 no 70.0 99.5 0.215 0.216 0.001 6 0 no 0.075 0 0 1 88 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 89 LEU QD 14 no 70.0 64.9 2.841 4.380 1.539 2 0 yes 2.115 6 6 1 100 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 stop_ save_
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